[Ifeffit] feff doesn't like cluster
Kelly, Shelly D.
SKelly at anl.gov
Thu Jul 21 09:59:09 CDT 2005
Hi Juro,
Feff is old fasioned. It requires that all ipot numbers are in order
and that they exist, otherwise it just quits. In your example below
ipot number 1 was not defined.
Shelly
> -----Original Message-----
> From: ifeffit-bounces at millenia.cars.aps.anl.gov [mailto:ifeffit-
> bounces at millenia.cars.aps.anl.gov] On Behalf Of Juraj Majzlan
> Sent: Thursday, July 21, 2005 9:51 AM
> To: XAFS Analysis using Ifeffit
> Subject: Re: [Ifeffit] feff doesn't like cluster
>
> Hello,
>
> thank you for the fast response. According to Norbert's
> suggestion, I looked in the feff file. The problem seems to
> be with the potential 1, assigned to As. Removing this line
> and rewriting all potentials in the list makes feff like
> the input. However, I don't understand why ATOMS has
> generated these ipot values. The atoms.inp is below.
>
> Juro
>
> ----------------------------------part of feff.inp
> POTENTIALS
> * ipot Z element
> 0 33 As
> 1 33 As
> 2 8 O
> 3 26 Fe
>
> ATOMS * this list contains 24
> atoms
> * x y z ipot tag
> distance
> 0.00000 0.00000 0.00000 0 As
> 0.00000
> -1.40201 0.76410 -0.53997 2 O3_1
> 1.68554
> 0.00000 -1.59002 -0.56202 2 O4_1
> 1.68643
> 0.00000 -0.00003 1.68705 2 O1_1
> 1.68705
> 1.37801 0.79495 -0.56207 2 O2_1
> 1.68724
> -2.86303 -0.03582 -1.71095 3 Fe2_1
> 3.33550
> -1.39501 -2.50095 -1.71100 3 Fe3_1
> 3.33591
> -1.46101 -0.86989 -2.91804 2 O13_1
> 3.37731
> -2.86203 -1.70487 -0.55592 2 O12_1
> 3.37740
> 0.00000 -0.69408 3.59511 3 Fe1_1
> 3.66150
> 0.00000 -2.60210 2.90109 2 O7_1
> 3.89708
> 2.03002 -0.69418 3.59504 2 O9_1
> 4.18655
> -2.03002 -0.69397 3.59518 2 O8_1
> 4.18663
> -2.86503 1.63323 -2.86599 2 O11_1
> 4.36918
> 0.07200 -3.29702 -2.86609 2 O15_1
> 4.36921
> -4.26604 0.79825 -0.50387 2 O10_1
> 4.36923
> -1.32901 -4.13200 -0.50397 2 O14_1
> 4.36963
> 0.00000 1.21295 4.28913 2 O6_1
> 4.45734
> 0.00000 -1.38895 -4.49813 2 O5_1
> 4.70769
> -2.79603 -3.41087 -2.86399 2 O17_1
> 5.25873
> -4.33104 -0.83474 -2.86393 2 O16_1
> 5.25897
> 0.00000 -1.38912 5.50217 2 O5_2
> 5.67482
> 5.73406 0.79772 -0.50422 2 O10_2
> 5.81120
> 0.00000 1.21312 -5.71117 2 O6_2
> 5.83859
> END
>
>
> ----------------------------------atoms.inp
> title model6
> space P 1
> rmax=6.0 a=10.0001 b=10.0002 c=10.0003 alpha=90.001
> beta=90.002 gamma=90.003
> core=As
> atom
> ! At.type x y z tag
> As 0.00000 0.00000 0.00000 As
> Fe 0.00000 -0.06940 0.35950 Fe1
> Fe -0.28630 -0.00360 -0.17110 Fe2
> Fe -0.13950 -0.25010 -0.17110 Fe3
> O 0.00000 0.00000 0.16870 O1
> O 0.13780 0.07950 -0.05620 O2
> O -0.14020 0.07640 -0.05400 O3
> O 0.00000 -0.15900 -0.05620 O4
> O 0.00000 -0.13890 0.55020 O5
> O 0.00000 0.12130 0.42890 O6
> O 0.00000 -0.26020 0.29010 O7
> O -0.20300 -0.06940 0.35950 O8
> O 0.20300 -0.06940 0.35950 O9
> O -0.42660 0.07980 -0.05040 O10
> O -0.28650 0.16330 -0.28660 O11
> O -0.28620 -0.17050 -0.05560 O12
> O -0.14610 -0.08700 -0.29180 O13
> O -0.13290 -0.41320 -0.05040 O14
> O 0.00720 -0.32970 -0.28660 O15
> O -0.43310 -0.08350 -0.28640 O16
> O -0.27960 -0.34110 -0.28640 O17
>
>
> On Thu, 21 Jul 2005 08:53:27 -0500 (CDT)
> Matt Newville <newville at cars.uchicago.edu> wrote:
> > Juraj,
> >
> > Please post the feff.inp file. You might also
> > send the atoms.inp file.
> >
> > -Matt
> >
> > On Thu, 21 Jul 2005, Juraj Majzlan wrote:
> >
> > > Hello,
> > >
> > > I collected As K EXAFS data and created a cluster which
> > > could represent the "probable geometry". I have an
> > ATOMS
> > > file with coordinates of the atoms in a triclinic unit
> > > cell. ATOMS did its thing but FEFF refused to process
> > the
> > > data and generated an error:
> > > Feff 6L.02
> > > No atoms or overlap cards for unique pot 1
> > > Cannot calculate potentials, etc.
> > > Fatal Error: at RDINP
> > >
> > > Then I filled the empty space around the cluster with
> > > hydrogen atoms on a grid, hoping that FEFF would like
> > it
> > > more, but the same error came.
> > >
> > > Short of creating a complete structure (of some sort)
> > with
> > > the cluster embedded in it, what can I do to make this
> > > work?
> >
> >
> > _______________________________________________
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> > Ifeffit at millenia.cars.aps.anl.gov
> > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>
>
>
> ----------------------------------
> Juraj Majzlan
> Institute of Mineralogy and Petrology
> Albert-Ludwig-University of Freiburg
> Albertstrasse 23b
> Freiburg, D-79104, Germany
> telephone +49-761-203-6416
> fax +49-761-203-6407
> http://www.minpet.uni-freiburg.de
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